2-Chloro-5-nitrobenzotrifluoride
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2-Chloro-5-nitrobenzotrifluoride
structure -
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CAS No:
777-37-7
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Formula:
C7H3ClF3NO2
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Chemical Name:
2-Chloro-5-nitrobenzotrifluoride
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Synonyms:
Benzene,1-chloro-4-nitro-2-(trifluoromethyl)-;Toluene,2-chloro-α,α,α-trifluoro-5-nitro-;1-Chloro-4-nitro-2-(trifluoromethyl)benzene;2-Chloro-5-nitrobenzotrifluoride;4-Chloro-3-(trifluoromethyl)nitrobenzene;2-(Trifluoromethyl)-4-nitrochlorobenzene;3-(Trifluoromethyl)-4-chloronitrobenzene;2-Chloro-α,α,α-trifluoro-5-nitrotoluene;2-Chloro-5-nitro-1-trifluoromethylbenzene;2-Chloro-5-nitrotrifluoromethylbenzene;NSC 9467;1-Chloro-2-trifluoromethyl-4-nitrobenzene
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CAS No:
2-Chloro-5-nitrobenzotrifluoride Basic Attributes
225.55
225.55
2216169
212-287-1
9467
2307
DTXSID3061130
2904909090
Safety Information
III
6.1
2810
3
22-36/37/38-20/21/22
26-36/37/39-36
Xn,Xi
Irritant
P261-P305 + P351 + P338
H302-H315-H319-H335
|Warning|H302 (89.13%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Chloro-5-nitrobenzotrifluoride Use and Manufacturing
1) 400g of raw material o-chlorobenzotrifluoride as material I, Enter the preheating module 2, concentrated sulfuric acid as material II, concentrated nitric acid as material III, Material II and material III enter the preheating module 1 for mixing and preheating, and then materials I, II and III are subjected to nitrification reaction in the reaction module group, as shown in Fig. 2.The flow rate of the flow pump was adjusted so that the flow rate of the material I was 15 ml/min, the flow rate of the material II was 18 ml/min, the flow rate of the material III was 11.5 ml/min, and the reaction temperature was 60 ° C.The molar ratio of o-chlorobenzotrifluoride to HNO3 is 1:1.2, the mass ratio of concentrated nitric acid to concentrated sulfuric acid is 1:4.0, and the residence time of the reaction is 55 seconds.The temperature of the cooling module is 25 °C.The reaction liquid flowing out from the outlet of the cooling module was collected, liquid-separated, and the acid phase was extracted by adding 270 ml of dichloromethane, and the product was combined with the organic phase.It is washed with a saturated sodium hydrogencarbonate solvent until neutral, dried over anhydrous sodium sulfate, and the solvent is evaporated under reduced pressure.480.36 g of 2-chloro-5-nitrobenzotrifluoride was obtained as a yellow oil. The yield was 96.13percent, and the purity was 99.29percent.Conc. HNO3 (2.7 mL, 0.06 mol) was added drop-wise to conc.H2SO4 (3.1 mL, 0.06 mol). The resulting mixture was cooled to 20 C and then 2-chlorobenzotrifluoride 3 (1 g, 5.5 mmol) was added. The reaction was stirred for 1 h at 50 C until gas evolution ceased. After this time, t.l.c. (Petrol) indicated the formation of a single product (Rf 0.1). Iced water (50 mL) was then added carefully. The solvent was then removed in vacuo to give a residue that was then purified by flash chromatography to afford nitro compound 4 (0.9 g, 72percent) aspale yellow oil. dH (400 MHz, CDCl3) 7.72 (1H, d, J 9.0 Hz, Ar-H-3), 8.35 (1H, dd, J 8.6, 2.7 Hz, Ar-H-4), 8.58 (1H, d, J 2.4 Hz, Ar-H-6).
Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-: INACTIVE
Computed Properties
Molecular Weight:225.55
XLogP3:4
Hydrogen Bond Acceptor Count:5
Exact Mass:224.9804405
Monoisotopic Mass:224.9804405
Topological Polar Surface Area:45.8
Heavy Atom Count:14
Complexity:228
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Chloro-5-nitrobenzotrifluoride
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